4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide

C14H12N4O5S — CID 9043748

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nccs1
InChIInChI=1S/C14H12N4O5S/c19-12(16-13-15-5-7-24-13)2-1-6-17-10-4-3-9(18(21)22)8-11(10)23-14(17)20/h3-5,7-8H,1-2,6H2,(H,15,16,19)
InChIKeyDPIOYARLALOCCT-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.38
Rot. Bonds6

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 9043748) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
PubChem CID9043748
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nccs1
InChIInChI=1S/C14H12N4O5S/c19-12(16-13-15-5-7-24-13)2-1-6-17-10-4-3-9(18(21)22)8-11(10)23-14(17)20/h3-5,7-8H,1-2,6H2,(H,15,16,19)
InChIKeyDPIOYARLALOCCT-UHFFFAOYSA-N
XLogP2.38
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
CID 18103777
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55560369
N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 27899380
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide (CID 9043748) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1nccs1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is DPIOYARLALOCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5S/c19-12(16-13-15-5-7-24-13)2-1-6-17-10-4-3-9(18(21)22)8-11(10)23-14(17)20/h3-5,7-8H,1-2,6H2,(H,15,16,19).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 348.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 9043748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).